FMO DATABASE

FMODB ID: 5N9NZ

Calculation Name: 1G0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NHL6

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2077364.863009
FMO2-HF: Nuclear repulsion	2000227.544946
FMO2-HF: Total energy	-77137.318063
FMO2-MP2: Total energy	-77362.911717

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:HIS)

Summations of interaction energy for fragment #1(A:2:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-35.575	-34.77	34.733	-10.945	-24.591	-0.066

Interaction energy analysis for fragmet #1(A:2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.037

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	PRO	0	0.016	0.015	3.804	-2.239	0.046	-0.027	-1.126	-1.131	0.001
4	A	5	LYS	1	0.873	0.973	5.493	0.020	0.020	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.023	-0.006	6.918	0.131	0.131	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.037	-0.024	8.890	-0.247	-0.247	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.032	-0.020	12.578	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	9	TRP	0	-0.055	-0.045	14.098	0.006	0.006	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.025	0.005	18.505	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.830	-0.848	21.164	0.127	0.127	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.051	-0.006	24.064	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.075	0.021	25.502	0.021	0.021	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.011	-0.005	23.728	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.024	0.024	25.434	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.039	-0.019	27.236	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.008	0.019	30.300	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.022	-0.021	32.867	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.035	0.025	32.890	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.035	-0.007	32.114	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.012	0.004	28.003	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.000	-0.004	23.862	0.018	0.018	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.042	-0.019	19.857	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.001	0.005	18.281	0.039	0.039	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.846	0.911	16.281	-0.184	-0.184	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.052	-0.021	10.741	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.036	0.019	10.785	-0.143	-0.143	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.099	0.027	6.805	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.064	-0.048	6.123	1.087	1.087	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.000	0.007	2.167	-3.178	-3.092	2.931	-1.248	-1.769	-0.014
30	A	31	GLH	0	0.077	0.006	2.466	-0.167	3.112	4.630	-3.551	-4.358	0.013
31	A	32	THR	0	-0.056	0.006	2.593	-5.356	-8.074	2.188	2.912	-2.382	-0.009
32	A	33	GLN	0	0.004	-0.020	4.538	-0.262	-0.199	-0.001	-0.009	-0.053	0.000
33	A	34	GLU	-1	-0.868	-0.914	1.847	-27.925	-29.134	7.805	-3.354	-3.242	-0.049
34	A	35	TYR	0	0.012	0.006	5.378	0.752	0.851	-0.001	0.000	-0.098	0.000
35	A	36	ARG	1	0.897	0.945	7.580	1.346	1.346	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.016	0.022	10.289	0.212	0.212	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.055	-0.047	11.901	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.802	0.876	15.939	0.251	0.251	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.830	-0.905	18.117	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.935	0.962	19.978	0.086	0.086	0.000	0.000	0.000	0.000
41	A	42	LYS	1	1.000	1.006	22.659	0.163	0.163	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.062	0.039	19.537	0.012	0.012	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.049	0.027	20.300	0.030	0.030	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.022	-0.004	20.520	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	46	TRP	0	0.010	0.006	19.726	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.025	0.032	15.926	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.083	-0.056	17.168	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.943	0.971	18.244	0.292	0.292	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.030	0.009	16.774	0.034	0.034	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.065	0.037	17.078	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.061	0.011	10.875	-0.186	-0.186	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.944	-0.971	13.477	-0.569	-0.569	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.017	-0.019	15.278	0.058	0.058	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.032	0.030	10.479	0.068	0.068	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.959	0.986	9.719	1.483	1.483	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.861	0.929	9.882	0.369	0.369	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.007	0.014	11.646	0.177	0.177	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.025	-0.013	12.451	0.095	0.095	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.019	-0.012	12.112	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.009	0.008	18.033	0.039	0.039	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.016	0.000	21.733	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.018	-0.023	24.658	0.023	0.023	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.012	-0.013	27.667	0.015	0.015	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.060	-0.012	26.279	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.031	-0.025	29.188	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.101	0.039	29.630	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.869	-0.913	28.607	-0.134	-0.134	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.001	0.014	24.287	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.054	0.069	24.689	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.011	-0.017	23.842	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.842	0.928	20.276	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.042	-0.060	17.335	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.889	0.938	13.359	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.041	0.038	6.144	0.056	0.056	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.016	0.004	1.841	-2.637	-3.169	10.700	-4.631	-5.538	0.010
76	A	78	GLY	0	0.030	0.017	2.123	0.619	0.594	4.866	-2.834	-2.007	0.006
77	A	79	SER	0	-0.076	-0.061	2.741	6.678	2.110	0.131	4.875	-0.439	0.000
78	A	80	ASP	-1	-0.900	-0.958	5.188	-1.421	-1.369	-0.001	-0.001	-0.049	0.000
79	A	81	THR	0	-0.057	-0.030	7.747	0.289	0.289	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.002	0.006	3.819	0.440	0.636	0.002	-0.031	-0.166	0.000
81	A	83	GLY	0	0.041	0.050	4.002	1.138	1.501	0.002	-0.105	-0.260	0.000
82	A	84	ARG	1	0.858	0.908	2.416	-6.932	-4.276	1.455	-1.616	-2.495	-0.023
83	A	85	SER	0	0.018	0.027	3.353	-0.030	0.617	0.053	-0.211	-0.489	-0.001
84	A	86	GLU	-1	-0.877	-0.948	4.297	0.355	0.486	0.000	-0.015	-0.115	0.000
85	A	87	SER	0	-0.028	-0.026	7.700	0.063	0.063	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.023	0.020	10.129	0.042	0.042	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.853	-0.920	11.891	0.307	0.307	0.000	0.000	0.000	0.000
88	A	90	PRO	0	-0.050	-0.036	15.565	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.024	0.020	17.819	0.020	0.020	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.849	-0.919	19.705	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.040	-0.008	22.655	0.010	0.010	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.025	0.000	24.414	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.019	0.007	28.192	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.024	-0.020	30.761	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.008	-0.028	34.320	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.017	0.011	36.104	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.016	-0.003	35.848	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.020	0.003	41.206	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.838	0.914	42.712	0.010	0.010	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.016	0.001	41.833	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.005	-0.018	44.931	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.007	-0.004	42.192	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.018	-0.002	46.144	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.017	0.007	48.209	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.054	-0.004	49.518	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.011	-0.027	51.535	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.056	0.008	53.050	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	PRO	0	0.048	0.011	49.669	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.031	0.001	50.147	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.010	0.005	48.792	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.005	0.003	51.735	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.069	0.009	49.375	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.074	-0.032	47.974	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.003	0.014	48.961	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.004	-0.020	46.012	0.005	0.005	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.008	0.008	46.419	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.002	0.008	46.465	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.005	-0.001	42.665	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.014	-0.002	45.759	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	CYS	0	-0.062	-0.010	38.534	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.823	-0.915	45.041	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.036	0.007	44.842	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.016	-0.008	46.973	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.021	-0.002	45.297	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.025	-0.010	45.896	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.004	0.000	40.346	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.827	-0.863	38.694	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.025	0.020	37.308	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.008	-0.021	38.187	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.025	-0.006	33.214	0.007	0.007	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.008	0.006	36.597	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.068	-0.020	30.714	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.857	0.928	35.008	-0.085	-0.085	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.879	-0.956	34.400	0.040	0.040	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.000	0.006	32.584	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.830	-0.545	30.475	0.089	0.089	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.800	-1.147	34.595	0.089	0.089	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-1.072	-1.117	27.937	0.169	0.169	0.000	0.000	0.000	0.000
139	A	141	HIS	0	-0.036	-0.048	24.027	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.019	0.000	28.587	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.017	0.004	29.643	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.016	-0.001	31.407	0.006	0.006	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.055	0.037	32.133	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	147	SER	0	0.017	0.015	35.210	0.005	0.005	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.018	-0.016	36.441	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.028	0.008	38.585	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	150	HIS	0	0.018	0.004	41.377	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.050	-0.017	42.984	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.897	0.948	37.912	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.019	0.021	44.554	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.003	-0.012	45.300	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.043	0.015	45.621	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.820	0.901	46.041	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.013	0.024	42.417	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	ILE	0	-0.035	-0.014	44.462	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.001	-0.001	38.069	0.003	0.003	0.000	0.000	0.000	0.000
157	A	160	SER	0	0.012	0.012	42.749	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.036	-0.008	40.716	0.005	0.005	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.035	0.021	42.036	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.015	-0.018	42.416	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.025	0.010	43.352	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	SER	0	0.005	-0.004	43.781	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.040	0.018	44.883	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.035	-0.009	43.270	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.939	0.982	36.625	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.953	0.974	38.450	-0.061	-0.061	0.000	0.000	0.000	0.000
167	A	170	TRP	0	-0.047	-0.045	40.024	0.006	0.006	0.000	0.000	0.000	0.000
168	A	171	TRP	0	-0.030	-0.026	38.746	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	172	TYR	0	0.042	0.004	38.701	0.006	0.006	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.928	0.965	36.496	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	175	TYR	0	0.028	-0.002	35.332	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	176	ALA	0	0.040	0.027	38.569	0.005	0.005	0.000	0.000	0.000	0.000
173	A	177	TYR	0	-0.069	-0.065	33.668	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.758	-0.866	36.678	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.063	-0.078	34.325	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	180	ASN	0	-0.084	-0.052	33.237	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	181	SER	0	-0.069	-0.057	31.706	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	182	PRO	0	-0.014	-0.005	28.954	0.003	0.003	0.000	0.000	0.000	0.000
179	A	183	TYR	0	-0.097	-0.055	25.185	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.842	-0.903	29.427	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	185	TRP	0	-0.017	-0.029	30.633	0.009	0.009	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.026	0.013	35.071	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.000	0.001	37.603	0.002	0.002	0.000	0.000	0.000	0.000
184	A	188	PRO	0	-0.017	0.002	37.910	0.003	0.003	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.019	0.022	39.622	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.863	-0.923	42.152	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.032	-0.020	40.670	0.002	0.002	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.005	0.003	43.151	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.866	-0.930	43.624	0.040	0.040	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.058	-0.025	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.004	0.008	46.626	0.002	0.002	0.000	0.000	0.000	0.000
192	A	196	VAL	0	-0.009	-0.012	46.478	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.024	0.012	49.608	0.001	0.001	0.000	0.000	0.000	0.000
194	A	198	GLY	0	-0.010	-0.008	51.574	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:HIS)